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Tridecanal (FDB002897)

Record Information
Version1.0
Creation date2010-04-08 22:05:34 UTC
Update date2020-09-17 15:30:14 UTC
Primary IDFDB002897
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTridecanal
DescriptionTridecanal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain length of at least 12 carbon atoms. Thus, tridecanal is a fatty aldehyde lipid molecule. Tridecanal is a very hydrophobic molecule, practically insoluble in water, soluble in alcohol and relatively neutral. Tridecanal is a colorless clear liquid with a sweet, aldehydic, and citrus taste with a fresh clean aldehydic soapy odor (http://www.thegoodscentscompany.com/data/rw1005541.html). Tridecanal is found in highest concentrations in corianders (PMID: 25776008) and was detected in citrus, corns, evergreen blackberries, cucumbers, and herbs and spices making tridecanal a potential biomarker for the consumption of these foods.
CAS Number10486-19-8
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00038 g/LALOGPS
logP5.88ALOGPS
logP4.76ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity62.36 m³·mol⁻¹ChemAxon
Polarizability27.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H26O
IUPAC nametridecanal
InChI IdentifierInChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3
InChI KeyBGEHHAVMRVXCGR-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCC=O
Average Molecular Weight198.3449
Monoisotopic Molecular Weight198.198365454
Classification
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty aldehydes
Direct ParentFatty aldehydes
Alternative Parents
Substituents
  • Fatty aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 78.72%; H 13.21%; O 8.07%DFC
Melting PointMp 14°DFC
Boiling PointBp10 126-128°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn18D 1.4384DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-417a2a3975d3bc8928452015-03-01View Spectrum
GC-MSTridecanal, non-derivatized, GC-MS Spectrumsplash10-0apj-9100000000-b61d4f5b308532d094c4Spectrum
GC-MSTridecanal, non-derivatized, GC-MS Spectrumsplash10-05mo-9000000000-62219af33beb40e81666Spectrum
GC-MSTridecanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-588dc92dd3c8395a37bdSpectrum
GC-MSTridecanal, non-derivatized, GC-MS Spectrumsplash10-0apj-9100000000-b61d4f5b308532d094c4Spectrum
GC-MSTridecanal, non-derivatized, GC-MS Spectrumsplash10-05mo-9000000000-62219af33beb40e81666Spectrum
GC-MSTridecanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-588dc92dd3c8395a37bdSpectrum
Predicted GC-MSTridecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004j-9700000000-116fadb0cc67c6d833abSpectrum
Predicted GC-MSTridecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-95149cabfad446c121d02015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-6900000000-eff362d98210c99b95542015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-e69e0ffb2258022544512015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-5195d86122dbce6287192015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-8f953a30f8b927c731d52015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-2e96d0e2e75ae108be852015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0awa-9100000000-8188fb6792295566d2fa2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avl-9000000000-da0dd92d5369a39b13f62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-a872981e9f2fc26236952021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-304a4694823f53c2bb762021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-73363b936e126cbc73872021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05tf-9300000000-fa0f11f55520da14af7a2021-09-24View Spectrum
NMR
TypeDescriptionView
ChemSpider ID23643
ChEMBL IDCHEMBL2228568
KEGG Compound IDNot Available
Pubchem Compound ID25311
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30928
CRC / DFC (Dictionary of Food Compounds) IDCPC69-F:CPC69-F
EAFUS ID3724
Dr. Duke IDTRIDECANAL|TRIDECAN-1-AL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID10486-19-8
GoodScent IDrw1005541
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
flower
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sweet
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
must
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aldehydic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
soapy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
petal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grapefruit peel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).